2,6-dinitrobenzene-1,4-diamine

• ChemBase ID: 58463
• Molecular Formular: C6H6N4O4
• Molecular Mass: 198.13624
• Monoisotopic Mass: 198.03890469
• SMILES: c1c(cc(c(c1[N+](=O)[O-])N)[N+](=O)[O-])N
• Canonical SMILES: Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C6H6N4O4/c7-3-1-4(9(11)12)6(8)5(2-3)10(13)14/h1-2H,7-8H2
• InChIKey: ZABRHWKDGNVNLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dinitrobenzene-1,4-diamine
• IUPAC Traditional name: 2,6-dinitrobenzene-1,4-diamine
• Synonyms: 2,6-Dinitrobenzene-1,4-diamine

Database IDs

• MDL Number: MFCD01321104
• PubChem SID: 162063226
• PubChem CID: 5258515

CALCULATED PROPERTIES

• Acid pKa: 12.914927
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4952385
• LogD (pH = 7.4): 1.4953595
• Log P: 1.4953623
• Molar Refractivity: 50.1082 cm^3
• Polarizability: 16.590136 Å^3
• Polar Surface Area: 143.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false